2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoylpiperazine-1-carboxylate

C21H23ClN2O3 — CID 177209459

IUPAC2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoylpiperazine-1-carboxylate
SMILESCC(C)(OC(=O)N1CCN(C(=O)Cl)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H23ClN2O3/c1-21(2,27-20(26)24-14-12-23(13-15-24)19(22)25)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3
InChIKeyJRGSGIZZUKNKEU-UHFFFAOYSA-N
MW386.88 g/mol
LogP4.70
Rot. Bonds3

About 2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoylpiperazine-1-carboxylate

2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoylpiperazine-1-carboxylate (PubChem CID 177209459) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoylpiperazine-1-carboxylate.

Molecular Properties

Compound Name2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoylpiperazine-1-carboxylate
PubChem CID177209459
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoylpiperazine-1-carboxylate
SMILESCC(C)(OC(=O)N1CCN(C(=O)Cl)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H23ClN2O3/c1-21(2,27-20(26)24-14-12-23(13-15-24)19(22)25)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3
InChIKeyJRGSGIZZUKNKEU-UHFFFAOYSA-N
XLogP4.70
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoyl-1,4-diazepane-1-carboxylate
CID 177209466
2-phenylpropan-2-yl azetidine-1-carboxylate
CID 170530047
5,5-dimethyl-3-[2-(4-phenylphenyl)propan-2-yloxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 130455263
tert-butyl 4-[2-[(4-tert-butylphenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate
CID 175505692
tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 16617188
(2S)-3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoic acid
CID 13391242
tert-butyl 6-(4-phenylphenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 102596666
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 2,4-dioxo-3-(4-phenylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 57385245
tert-butyl 4-(benzoylcarbamothioyl)piperazine-1-carboxylate;hydrochloride
CID 45371218
tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71270947
tert-butyl 4-[2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]piperazine-1-carboxylate
CID 53367705

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoylpiperazine-1-carboxylate?
The IUPAC name of 2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoylpiperazine-1-carboxylate (CID 177209459) is 2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoylpiperazine-1-carboxylate.
What is the SMILES notation for 2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoylpiperazine-1-carboxylate?
The canonical SMILES for 2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoylpiperazine-1-carboxylate is CC(C)(OC(=O)N1CCN(C(=O)Cl)CC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoylpiperazine-1-carboxylate?
The InChIKey is JRGSGIZZUKNKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-21(2,27-20(26)24-14-12-23(13-15-24)19(22)25)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3.
What are the key properties of 2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoylpiperazine-1-carboxylate?
2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoylpiperazine-1-carboxylate has a molecular weight of 386.88 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylphenyl)propan-2-yl 4-carbonochloridoylpiperazine-1-carboxylate is sourced from PubChem (CID 177209459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).